Keywords: Developmental toxicity; Mixture; PFAS; QSTR; Zebrafish;
مقالات ISI (ترجمه نشده)
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Keywords: APIs; Active Pharmaceutical Ingredients; AD; applicability domain; ATI; Aquatic Toxicity Index; PBT; Persistence, Bioaccumulation and Toxicity; CAS; Chemical Abstract Service; CCC; concordance correlation coefficient; CEC; Contaminants of Emerging Concern
Toxicity of contaminants of emerging concern to Dugesia japonica: QSTR modeling and toxicity relationship with Daphnia magna
Keywords: AD; applicability domain; CEC; contaminants of emerging concern; CEFIC; European Chemical Industry Council; EDCs; endocrine disrupting chemicals; GA; genetic algorithm; HPV; high production volume according to OECD; ICE; interspecies correlation estimatio
Chemometric modeling of aquatic toxicity of contaminants of emerging concern (CECs) in Dugesia japonica and its interspecies correlation with daphnia and fish: QSTR and QSTTR approaches
Keywords: QSTR; QSTTR; PLS; Planarian; CEC; Consensus;
Toxicity evaluation of lignocellulose-derived phenolic inhibitors on Saccharomyces cerevisiae growth by using the QSTR method
Keywords: QSTR; Toxicity evaluation; Toxicity mechanism; Lignocellulose-derived inhibitors;
On the aquatic toxicity of substituted phenols to Chlorella vulgaris: QSTR with an extended novel data set and interspecies models
Keywords: Chlorella vulgaris; Acute toxicity; Phenols; QSTR; QTTR; Interspecies;
Prediction of acute toxicity of phenol derivatives using multiple linear regression approach for Tetrahymena pyriformis contaminant identification in a median-size database
Keywords: QSTR; ChEMBL; Phenol; Tetrahymena pyriformis; Multiple linear regression; Dragon descriptor
Computation of chromatographic lipophilicity parameter logk0 of ionic liquid cations from “ETA” descriptors: Application in modeling of toxicity of ionic liquids to pathogenic bacteria
Keywords: Ionic liquids; Lipophilicity; ETA indices; QSPR; QSTR; Predictive modeling;
Insilco study on the toxicity of anti-cancer compounds tested against MOLT-4 and p388 cell lines using GA-MLR technique
Keywords: QSTR; Genetic algorithm; Toxicity; Uzairu's plot; Leukemia;
Toxicity prediction of PHDDs and phenols in the light of nucleic acid bases and DNA base pair interaction
Keywords: Toxicity; Polyhalogenated dibenzo-p-dioxins; Phenols; NA bases; QSTR; Density functional theory;
Predictive modeling of chemical toxicity towards Pseudokirchneriella subcapitata using regression and classification based approaches
Keywords: Biodiversity; Toxicity; QSTR; LDA; Pseudokirchneriella subcapitata
Periodic table-based descriptors to encode cytotoxicity profile of metal oxide nanoparticles: A mechanistic QSTR approach
Keywords: Escherichia coli; Metal oxide nanoparticle; Nanotoxicity; QSTR
Comparative toxicity of new halophenolic DBPs in chlorinated saline wastewater effluents against a marine alga: Halophenolic DBPs are generally more toxic than haloaliphatic ones
Keywords: Disinfection byproducts; DBPs; Algal toxicity; QSTR;
Quantitative structure-toxicity relationship (QSTR) studies on the organophosphate insecticides
Keywords: QSTR; quantitative structure-toxicity relationship; LD50; lethal dose; QSAR; quantitative structure-activity relationship; HOMO; highest occupied molecular orbital; LUMO; lowest unoccupied molecular orbital; AM1; Austin model 1; PRESS; predicted resid
Exploring QSTR modeling and toxicophore mapping for identification of important molecular features contributing to the chemical toxicity in Escherichia coli
Keywords: Biodiversity; Escherichia coli; QSTR; Chemical toxicity; Statistical modeling; Toxicophore;
The determination of toxicities of sulphonylurea and phenylurea herbicides with quantitative structure–toxicity relationship (QSTR) studies
Keywords: Phenylurea herbicide; Sulphonylurea pesticide; QSTR; Toxicity; Multiple-linear regressionQSTR, quantitative structure–toxicity relationship; LD50, lethal dose; QSAR, quantitative structure–activity relationship; HOMO, highest occupied molecular orbital; L
QSTR with extended topochemical atom (ETA) indices. 16. Development of predictive classification and regression models for toxicity of ionic liquids towards Daphnia magna
Keywords: Ionic liquids; Ecotoxicological hazard; Green chemistry; QSTR; ETA;
Predicting multiple ecotoxicological profiles in agrochemical fungicides: A multi-species chemoinformatic approach
Keywords: Agrochemical fungicides; Ecotoxicological profiles; QSTR; Substructural alerts; Linear discriminant analysis; Quantitative contributions
Introduction of rm2(rank) metric incorporating rank-order predictions as an additional tool for validation of QSAR/QSPR models
Keywords: QSAR; QSPR; QSTR; Validation; Pearson's correlation coefficient; Spearman's rank correlation coefficient;
QSTR of the toxicity of some organophosphorus compounds by using the quantum chemical and topological descriptors
Keywords: Quantum; Topological; Descriptors; Organophosphorus; Risk assessment; QSTR;
Assessing the toxic effects of ethylene glycol ethers using Quantitative Structure Toxicity Relationship models
Keywords: Quantitative structure toxicity relationship; Ethylene glycol mono-n-alkyl ethers; Developmental toxicity; QSAR; QSTR
Cytotoxicity estimation of ionic liquids based on their effective structural features
Keywords: Cytotoxicity; Cluster analysis; QSTR; ANN; ILs
Lipophilicity study of some non-steroidal anti-inflammatory agents and cephalosporin antibiotics: A review
Keywords: 13C NMR; carbon nuclear magnetic resonance; 1H NMR; proton nuclear magnetic resonance; ADME; absorption distribution metabolism elimination; AID; adjuvant induced disease; AUC; plasma-time curve; BBB; blood-brain barrier; BMC; biopartitioning micellar
Quantitative structure–activity relationship for 4-hydroxy-2-alkenal induced cytotoxicity in L6 muscle cells
Keywords: Oxidative stress; Lipid peroxidation; Aldehydes; 4-Hydroxy-2-nonenal; 4-Hydroxy-2-hexenal; QSTR
A QSAR/QSTR study on the human health impact of the rocket fuel 1,1-dimethyl hydrazine and its transformation products: Multicriteria hazard ranking based on partial order methodologies
Keywords: QSAR; QSTR; ADME(T); PASS; Rocket fuel; Heptyl; Hydrazines; Transformation products
QSTR with extended topochemical atom (ETA) indices. 12. QSAR for the toxicity of diverse aromatic compounds to Tetrahymena pyriformis using chemometric tools
Keywords: QSAR; QSTR; ETA; Tetrahymena pyriformis; Chemometric tools
Comparative QSTR studies for predicting mutagenicity of nitro compounds
Keywords: Mutagenicity; Nitroarenes; QSTR; CoMFA; CoMSIA; HQSAR; GFA
QSTR with extended topochemical atom (ETA) indices. 9. Comparative QSAR for the toxicity of diverse functional organic compounds to Chlorella vulgaris using chemometric tools
Keywords: QSAR; QSTR; ETA; Chlorella vulgaris; Chemometric tools
Quantitative structure-activity relationship to predict toxicological properties of benzene derivative compounds
Keywords: QSTR; Aquatic toxicity; Topological indices;
Electrophilicity as a possible descriptor for toxicity prediction
Keywords: Electrophilicity; Toxicity; DFT; QSAR; QSTR
QSTR with extended topochemical atom indices. Part 5: Modeling of the acute toxicity of phenylsulfonyl carboxylates to Vibrio fischeri using genetic function approximation
Keywords: QSAR; QSTR; Extended topochemical atom index; ETA; TAU; VEM;
Unified drug-target interaction thermodynamic Markov model using stochastic entropies to predict multiple drugs side effects
Keywords: Markov model; Drugs side effects; Thermodynamic; ADL; QSAR; QSTR;
Application of quantitative structure-toxicity relationships for acute NSAID cytotoxicity in rat hepatocytes
Keywords: NSAID; Glucuronidation borneol; QSTR; QSAR;